ID: ALA3623773
Chembl Id: CHEMBL3623773
PubChem CID: 122192764
Max Phase: Preclinical
Molecular Formula: C63H95N19O19S2
Molecular Weight: 1486.70
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C63H95N19O19S2/c1-5-30(2)47-57(96)75-39-28-102-103-29-40(76-58(97)48(31(3)84)77-46(88)26-69-50(89)35(24-44(64)86)71-55(94)41-16-10-20-80(41)61(100)37(25-45(65)87)73-53(39)92)54(93)79-49(32(4)85)59(98)70-34(15-9-19-68-63(66)67)51(90)74-38(27-83)52(91)72-36(23-33-13-7-6-8-14-33)60(99)82-22-12-18-43(82)62(101)81-21-11-17-42(81)56(95)78-47/h6-8,13-14,30-32,34-43,47-49,83-85H,5,9-12,15-29H2,1-4H3,(H2,64,86)(H2,65,87)(H,69,89)(H,70,98)(H,71,94)(H,72,91)(H,73,92)(H,74,90)(H,75,96)(H,76,97)(H,77,88)(H,78,95)(H,79,93)(H4,66,67,68)/t30-,31+,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-/m0/s1
Standard InChI Key: IKLZCVGERGWQOF-VFVWLDOCSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 1486.70 | Molecular Weight (Monoisotopic): 1485.6493 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. de Veer SJ, Wang CK, Harris JM, Craik DJ, Swedberg JE.. (2015) Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library., 58 (20): [PMID:26393374] [10.1021/acs.jmedchem.5b01148] |
Source(1):
